4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C13H15BrF3N5O — CID 19268206

IUPAC4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCn1cc(CNC(=O)c2nn(C)c(C(F)(F)F)c2Br)c(C)n1
InChIInChI=1S/C13H15BrF3N5O/c1-4-22-6-8(7(2)19-22)5-18-12(23)10-9(14)11(13(15,16)17)21(3)20-10/h6H,4-5H2,1-3H3,(H,18,23)
InChIKeyKXDYVAZXKVKVAZ-UHFFFAOYSA-N
MW394.20 g/mol
LogP2.66
Rot. Bonds4

About 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268206) has the molecular formula C13H15BrF3N5O and a molecular weight of 394.20 g/mol. Its IUPAC name is 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268206
Molecular FormulaC13H15BrF3N5O
Molecular Weight394.20 g/mol
Exact Mass393.04
IUPAC Name4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCn1cc(CNC(=O)c2nn(C)c(C(F)(F)F)c2Br)c(C)n1
InChIInChI=1S/C13H15BrF3N5O/c1-4-22-6-8(7(2)19-22)5-18-12(23)10-9(14)11(13(15,16)17)21(3)20-10/h6H,4-5H2,1-3H3,(H,18,23)
InChIKeyKXDYVAZXKVKVAZ-UHFFFAOYSA-N
XLogP2.66
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-1-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 4770341
4-bromo-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylpyrazole-3-carboxamide
CID 4768660
N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4772979
4-bromo-N-[3-(4-bromo-1H-pyrazol-1-yl)propyl]-1-methyl-1H-pyrazole-3-carboxamide
CID 17020567
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 17020976
4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19267328
4-bromo-1-ethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19267338
N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19575300
4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide
CID 4770778
4-bromo-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 4769251
4-bromo-N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 4771614
3-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpropanamide
CID 4771665

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268206) is 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is CCn1cc(CNC(=O)c2nn(C)c(C(F)(F)F)c2Br)c(C)n1.
What is the InChIKey of 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is KXDYVAZXKVKVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N5O/c1-4-22-6-8(7(2)19-22)5-18-12(23)10-9(14)11(13(15,16)17)21(3)20-10/h6H,4-5H2,1-3H3,(H,18,23).
What are the key properties of 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 394.20 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).